Self-Consistent Pseudopotential Calculations on Si(111) Unreconstructed and (2×1) Reconstructed Surfaces

A recently developed method for the self-consistent calculation of localized configurations has been applied to the Si (111) surface. Results have been obtained for unrelaxed, relaxed, and (21) reconstructed (buckled) surfaces. Densities of states and charge densities are presented and discussed. The salient experimental findings are reproduced.